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	hartrees
Energy at 0K	-155.104911
Energy at 298.15K	-155.113238
HF Energy	-155.104911
Nuclear repulsion energy	122.104101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3184	0.01
2	A'	3417	3122	1.45
3	A'	3377	3085	1.38
4	A'	3337	3048	0.77
5	A'	3243	2963	3.92
6	A'	1648	1505	3.30
7	A'	1605	1466	1.66
8	A'	1536	1404	1.70
9	A'	1482	1354	3.58
10	A'	1294	1182	0.68
11	A'	1269	1159	1.00
12	A'	1182	1080	2.28
13	A'	1061	970	1.97
14	A'	993	907	4.78
15	A'	847	774	3.18
16	A'	820	749	0.19
17	A'	368	336	0.23
18	A"	3479	3178	0.00
19	A"	3402	3108	1.68
20	A"	3330	3042	1.20
21	A"	1641	1499	2.45
22	A"	1564	1429	0.65
23	A"	1259	1150	0.02
24	A"	1226	1120	0.95
25	A"	1173	1072	2.10
26	A"	1160	1060	5.66
27	A"	959	876	0.77
28	A"	861	786	3.23
29	A"	347	317	0.67
30	A"	194	177	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	0.411	0.000
C2	-0.897	1.311	0.000
H3	1.308	0.962	0.000
C4	0.351	-0.920	0.766
C5	0.351	-0.920	-0.766
H6	1.272	-1.221	1.288
H7	1.272	-1.221	-1.288
H8	-0.577	-1.218	1.277
H9	-0.577	-1.218	-1.277
H10	-1.819	0.701	0.000
H11	-0.910	1.962	0.896
H12	-0.910	1.962	-0.896

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5387	1.1041	1.5357	1.5357	2.2739	2.2739	2.2687	2.2687	2.1891	2.1905	2.1905
C2	1.5387		2.2322	2.6688	2.6688	3.5742	3.5742	2.8516	2.8516	1.1060	1.1076	1.1076
H3	1.1041	2.2322		2.2459	2.2459	2.5348	2.5348	3.1523	3.1523	3.1376	2.5929	2.5929
C4	1.5357	2.6688	2.2459		1.5318	1.1006	2.2709	1.1008	2.2637	2.8145	3.1482	3.5578
C5	1.5357	2.6688	2.2459	1.5318		2.2709	1.1006	2.2637	1.1008	2.8145	3.5578	3.1482
H6	2.2739	3.5742	2.5348	1.1006	2.2709		2.5758	1.8492	3.1621	3.8607	3.8787	4.4342
H7	2.2739	3.5742	2.5348	2.2709	1.1006	2.5758		3.1621	1.8492	3.8607	4.4342	3.8787
H8	2.2687	2.8516	3.1523	1.1008	2.2637	1.8492	3.1621		2.5544	2.6182	3.2197	3.8660
H9	2.2687	2.8516	3.1523	2.2637	1.1008	3.1621	1.8492	2.5544		2.6182	3.8660	3.2197
H10	2.1891	1.1060	3.1376	2.8145	2.8145	3.8607	3.8607	2.6182	2.6182		1.7942	1.7942
H11	2.1905	1.1076	2.5929	3.1482	3.5578	3.8787	4.4342	3.2197	3.8660	1.7942		1.7929
H12	2.1905	1.1076	2.5929	3.5578	3.1482	4.4342	3.8787	3.8660	3.2197	1.7942	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.673	C1	C2	H11	110.693
C1	C2	H12	110.693	C1	C4	H5	60.084
C1	C4	H6	118.265	C1	C4	H8	117.801
C1	H5	C4	60.084	C1	H5	H7	118.265
C1	H5	H9	117.801	C2	C1	C3	114.260
C2	C1	C4	120.473	C2	C1	H5	120.473
C3	C1	C4	115.625	C3	C1	H5	115.625
C4	C1	H5	59.832	C4	H5	H7	118.312
C4	H5	H9	117.679	H5	C4	H6	118.312
H5	C4	H8	117.679	H6	C4	H8	114.281
H7	H5	H9	114.281	H10	C2	H11	108.306
H10	C2	H12	108.306	H11	C2	H12	108.076

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBE/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.081
2	C	-0.231
3	H	0.082
4	C	-0.175
5	C	-0.175
6	H	0.084
7	H	0.084
8	H	0.084
9	H	0.084
10	H	0.080
11	H	0.082
12	H	0.082

	x	y	z	Total
	-0.049	0.106	0.000	0.117
CHELPG
AIM
ESP

	x	y	z
x	3.080	-0.218	0.000
y	-0.218	3.332	0.000
z	0.000	0.000	3.028

<r²>	84.768
(<r²>)^1/2	9.207

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)